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NCID-ZINC03953888

 MMsINC code: MMs02382088
Type: Tautomer
Formula: C10H17N6+
SMILES:   [NH+](CCCNc1ncnc2[nH]cnc12)(C)C
InChI:   InChI=1/C10H16N6/c1-16(2)5-3-4-11-9-8-10(13-6-12-8)15-7-14-9/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.288 g/mol  logS: -1.65493  SlogP: -0.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315372  Sterimol/B1: 2.35947  Sterimol/B2: 3.86742  Sterimol/B3: 4.21752
  Sterimol/B4: 4.93202  Sterimol/L: 15.3128 
 
 Surface and Volume Properties
  Accessible surface: 467.946  Positive charged surface: 422.977  Negative charged surface: 44.9688  Volume: 223.125
  Hydrophobic surface: 270.022  Hydrophilic surface: 197.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02382087
NCID-ZINC03953888